1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid

C5H5F3O4S — CID 105471915

IUPAC1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CS(=O)(=O)C1
InChIInChI=1S/C5H5F3O4S/c6-5(7,8)4(3(9)10)1-13(11,12)2-4/h1-2H2,(H,9,10)
InChIKeyGWWUBGGNYZNFTE-UHFFFAOYSA-N
MW218.15 g/mol
LogP0.05
Rot. Bonds1

About 1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid

1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid (PubChem CID 105471915) has the molecular formula C5H5F3O4S and a molecular weight of 218.15 g/mol. Its IUPAC name is 1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid
PubChem CID105471915
Molecular FormulaC5H5F3O4S
Molecular Weight218.15 g/mol
Exact Mass217.99
IUPAC Name1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid
SMILESO=C(O)C1(C(F)(F)F)CS(=O)(=O)C1
InChIInChI=1S/C5H5F3O4S/c6-5(7,8)4(3(9)10)1-13(11,12)2-4/h1-2H2,(H,9,10)
InChIKeyGWWUBGGNYZNFTE-UHFFFAOYSA-N
XLogP0.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.15
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid (CID 105471915) is 1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid is O=C(O)C1(C(F)(F)F)CS(=O)(=O)C1.
What is the InChIKey of 1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid?
The InChIKey is GWWUBGGNYZNFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F3O4S/c6-5(7,8)4(3(9)10)1-13(11,12)2-4/h1-2H2,(H,9,10).
What are the key properties of 1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid?
1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid has a molecular weight of 218.15 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3-(trifluoromethyl)thietane-3-carboxylic acid is sourced from PubChem (CID 105471915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).